Predicting
Electrocatalytic Properties: Modeling Structure–Activity
Relationships of Nitroxyl Radicals
David
P. Hickey
David A. Schiedler
Ivana Matanovic
Phuong Vy Doan
Plamen Atanassov
Shelley D. Minteer
Matthew S. Sigman
10.1021/jacs.5b11252.s002
https://acs.figshare.com/articles/journal_contribution/Predicting_Electrocatalytic_Properties_Modeling_Structure_Activity_Relationships_of_Nitroxyl_Radicals/2093983
Stable
nitroxyl radical-containing compounds, such as 2,2,6,6-tetramethylpiperidine-<i>N</i>-oxyl (TEMPO) and its derivatives, are capable of electrocatalytically
oxidizing a wide range of alcohols under mild and environmentally
friendly conditions. Herein, we examine the structure–function
relationships that determine the catalytic activity of a diverse range
of water-soluble nitroxyl radical compounds. A strong correlation
is described between the difference in the electrochemical oxidation
potentials of a compound and its electrocatalytic activity. Additionally,
we construct a simple computational model that is able to accurately
predict the electrochemical potential and catalytic activity of a
wide range of nitroxyl radical derivatives.
2015-12-30 00:00:00
Electrocatalytic Properties
electrochemical oxidation potentials
nitroxyl
electrocatalytically oxidizing
derivative
electrocatalytic activity
compound